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Theoretical energy data for contacts between 1,2,4-triazole and amide N-H


Model Compounds





Methodology | Problems
1,2,4-triazole N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -34.1 24.1 -3.9 -3.6 -9.2 -26.6
2 -33.0 26.5 -3.3 -3.2 -11.8 -24.8
All

Click here to see other minima for this system.
Ees : electrostatic energy.
Eer : exchange-repulsion energy.
Epol : polarisation-induction energy.
Ect : charge-transfer energy.
Edis : dispersion energy.




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